Correlated missing linker defects increase thermal conductivity in metal-organic framework UiO-66.

Thermal transport in metal-organic frameworks (MOFs) is an essential but frequently overlooked property. Among the small number of existing studies on thermal transport in MOFs, even fewer have considered explicitly the influence of defects. However, defects naturally exist in MOF crystals and are known to influence many of their material properties.

Implementation of a Core-Shell Design Approach for Constructing MOFs for CO Capture.

Adsorption-based capture of CO from flue gas and from air requires materials that have a high affinity for CO and can resist water molecules that competitively bind to adsorption sites. Here, we present a core-shell metal-organic framework (MOF) design strategy where the core MOF is designed to selectively adsorb CO, and the shell MOF is designed to block HO diffusion into the core. To implement and test this strategy, we used the zirconium (Zr)-based UiO MOF platform because of its relative structural rigidity and chemical stability.

Designing optimal core-shell MOFs for direct air capture.

Metal-organic frameworks (MOFs), along with other novel adsorbents, are frequently proposed as candidate materials to selectively adsorb CO for carbon capture processes. However, adsorbents designed to strongly bind CO nearly always bind HO strongly (sometimes even more so). Given that water is present in significant quantities in the inlet streams of most carbon capture processes, a method that avoids HO competition for the CO binding sites would be technologically valuable.

Toward comprehensive exploration of the physisorption space in porous pseudomaterials using an iterative mutation search algorithm.

We describe an updated algorithm for efficiently exploring structure-property spaces relating to physisorption of gases in porous materials. This algorithm uses previously described "pseudomaterials," which are crystals of randomly arranged and parameterized Lennard-Jones spheres, and combines it with a new iterative mutation exploration method. This algorithm is significantly more efficient at sampling the structure-property space than previously reported methods.

Heat Flux for Many-Body Interactions: Corrections to LAMMPS.

The virial stress tensor-based instantaneous heat flux, which is used by LAMMPS, is only valid for the small subset of simulations that contain only pairwise interactions. For systems that contain many-body interactions using 3- or 4-body potentials, a more complete derivation is required. We have created a software patch to LAMMPS that implements the correct heat flux calculation approach for 3- and 4-body potentials, based on the derivation by Torii et al.